(4R)-5-cyclobutyl-4-ethyl-7-[2-(2-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine

C22H21FN8 — CID 56958990

IUPAC(4R)-5-cyclobutyl-4-ethyl-7-[2-(2-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine
SMILESCC[C@@H]1c2nncn2-c2cnc(-n3ccnc3-c3ccccc3F)nc2N1C1CCC1
InChIInChI=1S/C22H21FN8/c1-2-17-21-28-26-13-30(21)18-12-25-22(27-20(18)31(17)14-6-5-7-14)29-11-10-24-19(29)15-8-3-4-9-16(15)23/h3-4,8-14,17H,2,5-7H2,1H3/t17-/m1/s1
InChIKeyMSTCKULJULQHNU-QGZVFWFLSA-N
MW416.46 g/mol
LogP3.87
Rot. Bonds4

About (4R)-5-cyclobutyl-4-ethyl-7-[2-(2-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine

(4R)-5-cyclobutyl-4-ethyl-7-[2-(2-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine (PubChem CID 56958990) has the molecular formula C22H21FN8 and a molecular weight of 416.46 g/mol. Its IUPAC name is (4R)-5-cyclobutyl-4-ethyl-7-[2-(2-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine.

Molecular Properties

Compound Name(4R)-5-cyclobutyl-4-ethyl-7-[2-(2-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine
PubChem CID56958990
Molecular FormulaC22H21FN8
Molecular Weight416.46 g/mol
Exact Mass416.19
IUPAC Name(4R)-5-cyclobutyl-4-ethyl-7-[2-(2-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine
SMILESCC[C@@H]1c2nncn2-c2cnc(-n3ccnc3-c3ccccc3F)nc2N1C1CCC1
InChIInChI=1S/C22H21FN8/c1-2-17-21-28-26-13-30(21)18-12-25-22(27-20(18)31(17)14-6-5-7-14)29-11-10-24-19(29)15-8-3-4-9-16(15)23/h3-4,8-14,17H,2,5-7H2,1H3/t17-/m1/s1
InChIKeyMSTCKULJULQHNU-QGZVFWFLSA-N
XLogP3.87
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4R)-5-cyclobutyl-4-ethyl-7-[2-(2-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine?
The IUPAC name of (4R)-5-cyclobutyl-4-ethyl-7-[2-(2-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine (CID 56958990) is (4R)-5-cyclobutyl-4-ethyl-7-[2-(2-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine.
What is the SMILES notation for (4R)-5-cyclobutyl-4-ethyl-7-[2-(2-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine?
The canonical SMILES for (4R)-5-cyclobutyl-4-ethyl-7-[2-(2-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine is CC[C@@H]1c2nncn2-c2cnc(-n3ccnc3-c3ccccc3F)nc2N1C1CCC1.
What is the InChIKey of (4R)-5-cyclobutyl-4-ethyl-7-[2-(2-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine?
The InChIKey is MSTCKULJULQHNU-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H21FN8/c1-2-17-21-28-26-13-30(21)18-12-25-22(27-20(18)31(17)14-6-5-7-14)29-11-10-24-19(29)15-8-3-4-9-16(15)23/h3-4,8-14,17H,2,5-7H2,1H3/t17-/m1/s1.
What are the key properties of (4R)-5-cyclobutyl-4-ethyl-7-[2-(2-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine?
(4R)-5-cyclobutyl-4-ethyl-7-[2-(2-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine has a molecular weight of 416.46 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-cyclobutyl-4-ethyl-7-[2-(2-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine is sourced from PubChem (CID 56958990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).